Underlying data for "The role of electrostatics in enzymes: do biomolecular force fields reflect protein electric fields?"

<p>This dataset contains code, data, trajectories, and figures used in the article&nbsp;&quot;The role of electrostatics in enzymes: do biomolecular force fields reflect&nbsp;protein electric fields?&quot;.</p> <p>&nbsp;</p> <p>Contents:</p> <p>code/* - Code used to calculate electric fields from simulation trajectories&nbsp;with either polarizable or additive force fields</p> <p>data/* - Electric fields calculated for the CypA WT cis, WT trans, R55A cis,&nbsp;and R55A trans systems, with AMOEBA, Amber, or Charmm force fields. Each&nbsp;subfolder also includes a set of structural coordinates extracted at 2.5 ns&nbsp;intervals from the first simulation trajectory and used to calculate ONETEP DFT&nbsp;electric fields.</p> <p>figures/* - Underlying data and scripts used to create all figures and movies&nbsp;used in the article.</p> <p>trajectories/* - Simulation trajectories of the CypA WT cis, WT trans, R55A&nbsp;cis, and R55A trans systems</p> <p>&nbsp;</p> <p>Where appropriate, README files include instructions for regenerating data used&nbsp;in the article, and details of the Python packages and other software used to&nbsp;generate data are available in Dependencies.txt</p>